2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

C12H19NO3S — CID 114359862

IUPAC2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCOC(c1nc(C(C)C)c(C(=O)O)s1)C(C)C
InChIInChI=1S/C12H19NO3S/c1-6(2)8-10(12(14)15)17-11(13-8)9(16-5)7(3)4/h6-7,9H,1-5H3,(H,14,15)
InChIKeyPDTJYBOEIFBSDF-UHFFFAOYSA-N
MW257.35 g/mol
LogP3.31
Rot. Bonds5

About 2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid

2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (PubChem CID 114359862) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
PubChem CID114359862
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
SMILESCOC(c1nc(C(C)C)c(C(=O)O)s1)C(C)C
InChIInChI=1S/C12H19NO3S/c1-6(2)8-10(12(14)15)17-11(13-8)9(16-5)7(3)4/h6-7,9H,1-5H3,(H,14,15)
InChIKeyPDTJYBOEIFBSDF-UHFFFAOYSA-N
XLogP3.31
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-amino-2,2-dimethylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114358550
2-(1-aminobutyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114358432
2-(methylsulfanylmethyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 114359771
2-(azepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393406
2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79392565
2-(4-fluoro-N-methylanilino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79393052
2-(1-methoxyethyl)-4-(methoxymethyl)-1,3-thiazole-5-carboxylic acid
CID 114360098
2-(cyclopropanecarbonylamino)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226430
4-propan-2-yl-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 79393186
4-tert-butyl-2-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 82226722
2-(3-fluoro-4-methoxyphenyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 98032866
2-[2-(1-methoxy-2-methylpropyl)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 116705312

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid (CID 114359862) is 2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is COC(c1nc(C(C)C)c(C(=O)O)s1)C(C)C.
What is the InChIKey of 2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
The InChIKey is PDTJYBOEIFBSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-6(2)8-10(12(14)15)17-11(13-8)9(16-5)7(3)4/h6-7,9H,1-5H3,(H,14,15).
What are the key properties of 2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid?
2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-2-methylpropyl)-4-propan-2-yl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).